ChemSpider 2D Image | BOC-D-ARG(NO2)-OH | C11H21N5O6

BOC-D-ARG(NO2)-OH

  • Molecular FormulaC11H21N5O6
  • Average mass319.314 Da
  • Monoisotopic mass319.149170 Da
  • ChemSpider ID5384768

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-2-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)-5-(N'-nitrocarbamimidamido)pentanoic acid
(2R)-5-{(E)-[Amino(nitroamino)methylen]ammonio}-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoat [German] [ACD/IUPAC Name]
(2R)-5-{(E)-[Amino(nitroamino)methylene]ammonio}-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoate [ACD/IUPAC Name]
(2R)-5-{(E)-[Amino(nitroamino)méthylène]ammonio}-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)pentanoate [French] [ACD/IUPAC Name]
50913-12-7 [RN]
BOC-D-ARG(NO2)-OH
D-Norvaline, 5-[[(1E)-amino(nitroamino)methylene]ammonio]-N-[(1,1-dimethylethoxy)carbonyl]-, inner salt [ACD/Index Name]
D-ornithine, N2-[(1,1-dimethylethoxy)carbonyl]-N5-[imino(nitroamino)methyl]-
N2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-N5-(N-nitrocarbamimidoyl)-D-ornithine
(2R)-2-[(TERT-BUTOXYCARBONYL)AMINO]-5-(N`-NITROCARBAMIMIDAMIDO)PENTANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02575519 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 176 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-013  (Modified Grain method)
    Subcooled liquid VP: 7.48E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.683E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.53  (KowWin est)
  Log Kaw used:  -25.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5633
   Biowin2 (Non-Linear Model)     :   0.1665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8113  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0540
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0757
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.97E-009 Pa (7.48E-011 mm Hg)
  Log Koa (Koawin est  ): 21.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  301 
       Octanol/air (Koa) model:  2.97E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6543 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.2
      Log Koc:  2.165 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.758E+024  hours   (7.326E+022 days)
    Half-Life from Model Lake : 1.918E+025  hours   (7.992E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76e-016       4.97         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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